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BioLiP

PDB CCD ID: B6J
Number of entries in BioLiP: 1
Chemical formula: C18 H14 N6 O2
InChI: InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N)N)c4cccc(c4)O
ACDLabs 12.01c1c(cccc1c4c(c2cccc(O)c2)nc3c(c(nc(n3)N)N)n4)O
Name:3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
ChEMBL: CHEMBL230011
DrugBank: DB05552
ZINC: ZINC000006718666
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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